2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

C16H9F6NOS — CID 91307863

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESNC(=O)C(=Cc1c(F)c(F)c(F)c(F)c1F)SCc1ccc(F)cc1
InChIInChI=1S/C16H9F6NOS/c17-8-3-1-7(2-4-8)6-25-10(16(23)24)5-9-11(18)13(20)15(22)14(21)12(9)19/h1-5H,6H2,(H2,23,24)
InChIKeyYVXZPWTVRKJFPA-UHFFFAOYSA-N
MW377.31 g/mol
LogP4.28
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (PubChem CID 91307863) has the molecular formula C16H9F6NOS and a molecular weight of 377.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
PubChem CID91307863
Molecular FormulaC16H9F6NOS
Molecular Weight377.31 g/mol
Exact Mass377.03
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESNC(=O)C(=Cc1c(F)c(F)c(F)c(F)c1F)SCc1ccc(F)cc1
InChIInChI=1S/C16H9F6NOS/c17-8-3-1-7(2-4-8)6-25-10(16(23)24)5-9-11(18)13(20)15(22)14(21)12(9)19/h1-5H,6H2,(H2,23,24)
InChIKeyYVXZPWTVRKJFPA-UHFFFAOYSA-N
XLogP4.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Deoxy modafinil
CID 9965017
2-((Bis(4-fluorophenyl)methyl)sulfinyl)acetamide
CID 13271852
(3Z,5Z)-3,5-bis[(3,4-difluorophenyl)methylidene]thian-4-one
CID 137639506
2,2-Bis[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 162663145
2-(Bis(4-Fluorophenyl)Methylthio)Acetamide
CID 13271848
2-((Bis(3-fluorophenyl)methyl)sulfinyl)acetamide
CID 14054412
2-[(R)-bis(4-fluorophenyl)methylsulfinyl]acetamide
CID 124484179
2-[(S)-bis(4-fluorophenyl)methylsulfinyl]acetamide
CID 124484178
Cinnamamide, alpha-(benzylthio)-
CID 6435251
(2E)-N-[2-(benzylsulfanyl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 2281772
(E)-3-(2,3,4,5,6-pentafluorophenyl)-N-[(Z)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfinylprop-2-enamide
CID 11496623
(E)-3-(2,3,4,5,6-pentafluorophenyl)-N-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfinylprop-2-enamide
CID 11612636

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (CID 91307863) is 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is NC(=O)C(=Cc1c(F)c(F)c(F)c(F)c1F)SCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The InChIKey is YVXZPWTVRKJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NOS/c17-8-3-1-7(2-4-8)6-25-10(16(23)24)5-9-11(18)13(20)15(22)14(21)12(9)19/h1-5H,6H2,(H2,23,24).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide has a molecular weight of 377.31 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is sourced from PubChem (CID 91307863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).